Information about software packages installed on the ICHEC systems.
Fionn: 2.5 r13225
CP2K is a program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.
CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations, sources are freely available and actively improved. It is therefore easy to give the code a try, and to make modifications as needed.
The code is compiled both with OpenMP support enabled. The binary name is cp2k.psmp.
CP2K is freely available under the GNU General Public License.
Job Submission Example
#PBS -N MyJobName
#PBS -l walltime=00:10:00
#PBS -l nodes=1:ppn=12
#PBS -A MyProjectCode
export OMP_NUM_THREADS=1 export MKL_NUM_THREADS=$OMP_NUM_THREADS
module load molmodel cp2k/gcc/r13225
mpiexec cp2k.psmp MyInputFile > outfile
This package is installed as available at download time. Further details are given in the CP2K homepage.